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40 #if !defined(_GRID_READER_H_)
41 #define _GRID_READER_H_ 1
56 Dft::SparsePattern *pattern,
63 int *nblocks,
int *shlblocks,
66 #define grid_getchunk_plain(r,m,coor,w) \
67 (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w)))
Definition: grid_reader.cc:50
virtual ergo_real at(int row, int col) const
Definition: grid_reader.cc:54
int compare_to_refined
Definition: grid_params.h:52
ergo_real maxError
Definition: grid_params.h:47
Hierarchical Cubature (HiCu) grid generation.
static FILE * grid_file
Definition: grid_reader.cc:125
Common DFT routines. Mostly functional mixing.
static char * grid_file_name
Definition: grid_reader.cc:127
double ergo_real
Definition: realtype.h:69
int nbast
Definition: grid_matrix.h:56
int use_energy_criterion_only
Definition: grid_params.h:54
static void grid_open_stream(const class GridGenMolInfo &molInfo, const Dft::GridParams &gss, Dft::SparsePattern *pattern, DftGridReader *reader)
Definition: grid_reader.cc:172
Dft::Matrix * createGridMatrix(const Dft::FullMatrix &mat)
Definition: grid_reader.cc:78
#define GRID_PATT_NAME
Definition: grid_reader.cc:122
void grid_set_tmpdir(const char *tmpdir)
Definition: grid_reader.cc:116
int do_double_checking
Definition: grid_params.h:51
Definition: grid_matrix.h:53
Definition: basisinfo.h:112
ergo_real real
Definition: test.cc:46
Class that can be used to store sparse matrix patterns.
virtual ergo_real at(int row, int col) const
Definition: grid_reader.cc:67
ergo_real start_box_size_debug
Definition: grid_params.h:49
SparseMatrixWrapper(const Dft::SparseMatrix &m)
Definition: grid_reader.cc:66
A structure describing the grid settings.
Definition: grid_params.h:59
virtual const ergo_real * asFull() const
Definition: grid_reader.cc:72
HiCuGridParams hicuParams
Definition: grid_params.h:74
Streaming grid generator.
std::string grid_tmpdir
Definition: grid_reader.cc:97
void grid_set_tmpdir(const char *tmpdir)
Definition: grid_reader.cc:116
EXTERN_C int dft_get_num_threads(void)
Definition: dft_common.cc:203
int use_energy_criterion
Definition: grid_params.h:53
ergo_real box_size
Definition: grid_params.h:48
#define dal_new(sz, tp)
Definition: dft_common.h:125
static int grid_atexit_registered
Definition: grid_reader.cc:150
static char * patt_file_name
Definition: grid_reader.cc:128
DftGridReader * grid_open_full(const class GridGenMolInfo *mol_info, const Dft::GridParams &gss, Dft::SparsePattern *pattern, const Dft::Matrix *dmat, const BasisInfoStruct &bis)
Returns a handle to a grid file.
Definition: grid_reader.cc:282
static void grid_open_cartesian(const BasisInfoStruct &bis, const Dft::GridParams &gss, const Dft::Matrix *dmat, Dft::SparsePattern *pattern, DftGridReader *reader)
Definition: grid_reader.cc:222
void grid_free_files()
Frees all the cached data if any.
Definition: grid_reader.cc:135
virtual bool isSparse() const
Definition: grid_reader.cc:69
static void grid_atexit(void)
Definition: grid_reader.cc:152
Definition: allocate.cc:39
DftGridReader * grid_open_full(const class GridGenMolInfo *mol_info, const Dft::GridParams &gss, Dft::SparsePattern *pattern, const Dft::Matrix *dmat, const BasisInfoStruct &bis)
Returns a handle to a grid file.
Definition: grid_reader.cc:282
FILE * f
Definition: grid_reader.cc:167
static const int MY_MPI_NUM
Definition: grid_reader.cc:170
unsigned grid_stream_generate(ErgoGridStream *stream, const char *fname, int noOfThreads)
Generate grid for given molecule.
Definition: grid_stream.cc:1033
Code organizing various settings related to grids used for numerical integration.
static pthread_mutex_t grdone_mutex
Definition: grid_reader.cc:130
void grid_stream_free(ErgoGridStream *stream)
Definition: grid_stream.cc:1064
virtual bool isSparse() const
Definition: grid_reader.cc:56
int grid_getchunk_blocked(DftGridReader *rawgrid, int maxlen, int *nBlocks, int *shlBlocks, real(*coor)[3], real *weight)
grid_getchunk_blocked() reads grid data also with screening information if only nblocks and shlblocks...
Definition: grid_reader.cc:325
static char * grid_get_fname(const char *base, int filenum)
Definition: grid_reader.cc:99
virtual const Dft::SparseMatrix * asSparse() const
Definition: grid_reader.cc:70
GridType gridType
Definition: grid_params.h:70
void grid_close(DftGridReader *rawgrid)
Closes the shared grid handle that is specifed as the argument.
Definition: grid_reader.cc:386
Definition: grid_reader.cc:166
ErgoGridStream * grid_stream_new(const struct Dft::GridParams &gss, const GridGenMolInfo &molInfo)
Creates the grid object.
Definition: grid_stream.cc:999
int grid_getchunk_blocked(DftGridReader *grid_handle, int maxlen, int *nblocks, int *shlblocks, real(*coor)[3], real *weight)
grid_getchunk_blocked() reads grid data also with screening information if only nblocks and shlblocks...
Definition: grid_reader.cc:325
Ergo-specific GridStream implementation.
Definition: grid_stream.cc:973
int use_error_per_volume
Definition: grid_params.h:50
Definition: grid_reader.cc:63
void grid_close(DftGridReader *rawgrid)
Closes the shared grid handle that is specifed as the argument.
Definition: grid_reader.cc:386
virtual const Dft::SparseMatrix * asSparse() const
Definition: grid_reader.cc:57
ergo_real * mat
Definition: grid_matrix.h:55
static int grid_file_open_count
Definition: grid_reader.cc:126
int do_variation_checking
Definition: grid_params.h:55
const Dft::SparseMatrix & matrix
Definition: grid_reader.cc:64
#define GRID_BASE_NAME
Definition: grid_reader.cc:121
@ TYPE_STANDARD
Definition: grid_params.h:68
void grid_stream_set_sparse_pattern(ErgoGridStream *stream, Dft::SparsePattern *pattern)
Definition: grid_stream.cc:1020
int hicu_grid_generate(const char *grid_file_name, const BasisInfoStruct &bis, ergo_real maxError, ergo_real boxSize, ergo_real startBoxSizeDebug, int use_error_per_volume, int do_double_checking, int compare_to_refined, int use_energy_criterion, int use_energy_criterion_only, int do_variation_checking, const Dft::Matrix *dmat, Dft::SparsePattern *sparsePattern, int nThreads, bool generateSparsePatternOnly)
Definition: grid_hicu.cc:2687
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:45
@ TYPE_HICU
Definition: grid_params.h:68
FullMatrixWrapper(const Dft::FullMatrix &m)
Definition: grid_reader.cc:53
Generic matrix interface. It is not optimized for speed.
virtual const ergo_real * asFull() const
Definition: grid_reader.cc:59
static pthread_mutex_t grid_mutex
Definition: grid_reader.cc:129
Definition: grid_matrix.h:44
Grid Generator interface. Functions for opening grid file, reading chunks from it,...
bool grid_is_ready()
Definition: grid_reader.cc:160
void grid_free_files()
Frees all the cached data if any.
Definition: grid_reader.cc:135
Dft::Matrix * createGridMatrix(const Dft::FullMatrix &mat)
Definition: grid_reader.cc:78
bool grid_is_ready()
Definition: grid_reader.cc:160
const Dft::FullMatrix & matrix
Definition: grid_reader.cc:51